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在“Elsevier电子期刊”中，命中：2,228条，耗时：小于0.01 秒

1.Molecular dynamics simulation of the human estrogen receptor alpha: contribution to the pharmacophore of the agonists

作者：Dessislava Jereva^a ; ^{dessislava.jereva@biomed.bas.bg} ; Filip Fratev^a ; ^b ; ^{fratev@biomed.bas.bg} ; Ivanka Tsakovska^a ; ^{itsakovska@biomed.bas.bg} ; Petko Alov^a ; ^{petko.alov@biophys.bas.bg} ; Tania Pencheva^a ; ^{tania.pencheva@biomed.bas.bg} ; Ilza Pajeva^a ; ^{pajeva@biomed.bas.bg}

关键词：Human estrogen receptor alpha ; Agonist ; Pharmacophore ; Molecular dynamics simulation

刊名：Mathematics and Computers in Simulation

出版年：2017

2.Novel butyrylcholinesterase inhibitors through pharmacophore modeling, virtual screening and DFT-based approaches along-with design of bioisosterism-based analogues

作者：Dhrubajyoti Gogoi^a ; Amrita Kashyap Chaliha^b ; Diganta Sarma^c ; Bibhuti Bhusan Kakoti^a ; Alak Kumar Buragohain^b ; ^{alakkrburagohain@gmail.com} ; ^{alak@dibru.ac.in}

关键词：Butyrylcholinesterase (BChE) ; Pharmacophore modeling ; Molecular docking ; ADMET ; DFT

刊名：Biomedicine & Pharmacotherapy

出版年：2017

3.Discovery of potent inhibitors targeting Vibrio harveyi LuxR through shape and e-pharmacophore based virtual screening and its biological evaluation

作者：Sundaraj Rajamanikandan^a ; Jeyaraman Jeyakanthan^a ; Pappu Srinivasan^b ; ^{sri.bioinformatics@gmail.com}

关键词：Vibrio harveyi ; Quorum sensing ; e-Pharmacophore ; Shape based virtual screening ; In vitro assays

刊名：Microbial Pathogenesis

出版年：2017

4.Analysis of positions and substituents on genotoxicity of fluoroquinolones with quantitative structure-activity relationship and 3D Pharmacophore model

作者：Chen Fengxian ; Hai Reti ; ^{hairetibeihua@outlook.com}

关键词：Fluoroquinolones ; Genotoxicity ; Quantitative structure-activity relationship ; Full factorial experimental design ; Pharmacophore model

刊名：Ecotoxicology and Environmental Safety

出版年：2017

5.Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study

作者：Humberto Mendoza-Figueroa^a ; ^b ; Gelacio Martí ; nez-Gudiñ ; o^a ; ^b ; Jorge E. Villanueva-Luna^a ; ^b ; Joel J. Trujillo-Serrato^a ; Martha S. Morales-Rí ; os^a ; ^b ; ^{smorales@cinvestav.mx}

关键词：2-(N-acylaminoalkyl)indoles ; Synthesis ; Virtual screening ; Pharmacophore modeling ; Gas-phase ; Continuum solvent

刊名：Journal of Molecular Structure

出版年：2017

6.3D-QSAR and virtual screening studies of thiazolidine-2,4-dione analogs: Validation of experimental inhibitory potencies towards PIM-1 kinase

作者：Vivek Asati^a ; ^{vivekasatipharma47@gmail.com} ; Sanjay Kumar Bharti^a ; Ashok Kumar Budhwani^b

关键词：PIM-1 kinase ; Pharmacophore modeling ; Thiazolidine-2 ; 4-dione ; 3D QSAR ; Docking

刊名：Journal of Molecular Structure

出版年：2017

7.Synthesis, biological evaluation and in silico molecular modeling of pyrrolyl benzohydrazide derivatives as enoyl ACP reductase inhibitors

作者：Shrinivas D. Joshi^a ; ^{shrinivasdj@rediffmail.com} ; Sheshagiri R. Dixit^a ; Venkatarao H. Kulkarni^a ; Christian Lherbet^b ; ^c ; Mallikarjuna N. Nadagouda^a ; Tejraj M. Aminabhavi^a

关键词：GALAHAD ; Pharmacophore hypothesis ; Surflex docking ; Pyrrolyl benzohydrazide derivatives ; Antitubercular activity ; Enzyme inhibition studies

刊名：European Journal of Medicinal Chemistry

出版年：2017

8.Design, synthesis, molecular modeling and anti-hyperglycemic evaluation of novel quinoxaline derivatives as potential PPARγ and SUR agonists

作者：Mohammed K. Ibrahim^a ; Ibrahim H. Eissa^a ; ^{Ibrahimeissa@azhar.edu.eg} ; Abdallah E. Abdallah^a ; Ahmed M. Metwaly^b ; M.M. Radwan^c ; M.A. ElSohly^c ; ^{Melsohly@olemiss.edu}

关键词：Quinoxaline ; PPARγ ; Sulfonylurea ; Sulfonylthiourea ; Docking ; Pharmacophore ; Anti-hyperglycemic

刊名：Bioorganic & Medicinal Chemistry

出版年：2017

9.Rational design, synthesis, and structure-activity relationships of 5-amino-1H-pyrazole-4-carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors

作者：Sujay Basu ; ^{sujay.basu@advinus.com} ; Philip Prathipati ; Sachin Thorat ; Shariq Ansari ; Meena Patel ; Vaibhav Jain ; Ramana R. Jinugu ; Sanjay Niranjan ; Siddhartha De ; Satyanarayana Reddy

关键词：Protein tyrosine phosphatase 1B ; Pharmacophore ; Permeability ; Hydrophobic ; Oxadiazole

刊名：Bioorganic & Medicinal Chemistry

出版年：2017

10.Identification of multi-targeted anti-migraine potential of nystatin and development of its brain targeted chitosan nanoformulation

作者：Priti Girotra^a ; ^{ph.arora13@gmail.com} ; Aman Thakur^b ; Ajay Kumar^b ; Shailendra Kumar Singh^a

关键词：Chitosan ; Migraine ; Molecular docking ; Nystatin ; Pharmacophore modeling

刊名：International Journal of Biological Macromolecules

出版年：2017

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